MMsINC Database Search


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MMsINC code: MMs01622342

Type: Neutral
Formula: C₂₀H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(CCCC)C)c1ccc(NC(=O)c2oc3c(c2)cccc3)cc1

InChI:

InChI=1/C20H22N2O4S/c1-3-4-13-22(2)27(24,25)17-11-9-16(10-12-17)21-20(23)19-14-15-7-5-6-8-18(15)26-19/h5-12,14H,3-4,13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0229 kcal/mol

Physical Properties
Molecular Weight: 386.472 g/mol	logS: -5.91088	SlogP: 4.1057	Reactive groups: 0

Topological Properties
Globularity: 0.0359359	Sterimol/B1: 2.52011	Sterimol/B2: 3.15187	Sterimol/B3: 4.58247
Sterimol/B4: 8.78557	Sterimol/L: 18.4253

Surface and Volume Properties
Accessible surface: 645.353	Positive charged surface: 397.398	Negative charged surface: 242.034	Volume: 359.375
Hydrophobic surface: 514.679	Hydrophilic surface: 130.674

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.